38 results found Sort:

AspirinCode
papers-for-molecular-design-using-DL AspirinCode
97
750
gpl-3.0
28
List of Molecular and Material design using Generative AI and Deep Learning
gan rnn vae gnns lstm diffusion drug-design transformer generative-ai material-design prompt-learning molecular-design energy-based-model deep-generative-models reinforcement-learning score-based-generative-models
Created 2023-02-28
750 commits to main branch, last one 3 days ago
Mariewelt
OpenChem Mariewelt
116
695
mit
36
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
qsar pytorch drug-design deep-learning drug-discovery machine-learning predictive-modeling deep-neural-networks computational-biology computational-chemistry graph-convolutional-networks
Created 2018-07-10
444 commits to master branch, last one 2 years ago
datamol-io
datamol datamol-io
52
480
apache-2.0
15
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,462 commits to main branch, last one 9 months ago
MolecularAI
REINVENT4 MolecularAI
110
429
apache-2.0
19
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning
Created 2023-10-20
179 commits to main branch, last one 25 days ago
arneschneuing
DiffSBDD arneschneuing
90
399
mit
12
A Euclidean diffusion model for structure-based drug design.
ddpm drug-design equivariance generative-model machine-learning graph-neural-networks
Created 2022-09-29
42 commits to main branch, last one 14 days ago
chemosim-lab
ProLIF chemosim-lab
72
390
apache-2.0
14
Interaction Fingerprints for protein-ligand complexes and more
rdkit docking mdanalysis drug-design drug-discovery cheminformatics molecular-dynamics
Created 2020-01-08
190 commits to master branch, last one 2 months ago
igashov
DiffLinker igashov
45
319
mit
5
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
drug-design equivariance diffusion-models machine-learning molecular-linker fragment-based-drug-discovery
Created 2022-09-28
48 commits to main branch, last one 10 months ago
EDAPINENUT
CBGBench EDAPINENUT
32
267
gpl-3.0
8
Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >
benchmark drug-design generative-ai diffusion-models generative-model molecule-generation
Created 2024-06-16
122 commits to master branch, last one 21 days ago
AngelRuizMoreno
Jupyter_Dock AngelRuizMoreno
67
266
mit
12
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology
Created 2021-09-10
29 commits to main branch, last one 2 years ago
guanjq
targetdiff guanjq
41
237
unknown
4
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
iclr2023 drug-design ai-for-science diffusion-models equivariant-networks
Created 2023-03-02
20 commits to main branch, last one about a year ago
forlilab
Meeko forlilab
51
230
lgpl-2.1
10
Interface for AutoDock, molecule parameterization
chemistry drug-design drug-discovery molecular-modeling drug-target-interactions
Created 2020-11-07
908 commits to release branch, last one 3 months ago
mims-harvard
TxGNN mims-harvard
39
180
mit
5
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
drug-design therapeutics drug-discovery knowledge-graph precision-medicine graph-neural-networks geometric-deep-learning indications-and-warning
Created 2022-08-24
15 commits to main branch, last one 10 months ago
sandbox-quantum
Tangelo sandbox-quantum
30
121
other
7
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
ft nisq quantum chemistry drug-design drug-discovery quantum-chemistry quantum-computing quantum-algorithms
Created 2021-03-04
439 commits to main branch, last one 2 months ago
futianfan
clinical-trial-outcome-prediction futianfan
33
112
unknown
2
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
dataset benchmark drug-design therapeutics clinical-data deep-learning life-sciences clinical-trials drug-development machine-learning clinical-research benchmark-datasets dataset-generation graph-neural-networks clinical-research-data-warehouse
Created 2021-02-18
180 commits to main branch, last one about a year ago
LIYUESEN
druggpt LIYUESEN
15
111
gpl-3.0
4
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
gpt drug-design huggingface drug-discovery large-language-models
Created 2023-05-03
95 commits to main branch, last one 20 days ago
LPDI-EPFL
masif-neosurf LPDI-EPFL
15
98
apache-2.0
5
MaSIF-neosurf: surface-based protein design for ternary complexes.
drug-design protein-design molecular-surface geometric-deep-learning
Created 2024-02-16
19 commits to main branch, last one about a month ago
Thinklab-SJTU
awesome-molecular-docking Thinklab-SJTU
6
97
mit
3
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
drugai awesome binding paper-list drug-design awesome-list deep-learning bioinformatics drug-discovery generative-model machine-learning molecular-docking optimal-transport molecular-dynamics protein-ligand-docking ai-aided-drug-discovery geometric-deep-learning drug-protein-interactions equivariant-representations protein-protein-interaction
Created 2022-12-10
34 commits to main branch, last one 2 years ago
Dunni3
FlowMol Dunni3
5
96
mit
4
Mixed continous/categorical flow-matching model for de novo molecule generation.
drug-design flow-matching drug-discovery generative-model machine-learning computational-biology graph-neural-networks computational-chemistry
Created 2023-11-05
208 commits to main branch, last one about a month ago
AstraZeneca
awesome-drug-pair-scoring AstraZeneca
14
91
apache-2.0
11
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
ddi gcn gnn drug decagon chemistry drug-design drug-synergy polypharmacy deep-learning deep-chemistry knowledge-graph drug-combination drug-repurposing machine-learning synergy-prediction relational-learning graph-neural-network drug-drug-interaction drug-target-interactions
Created 2021-03-28
214 commits to master branch, last one 2 years ago
asarigun
awesome-denovo-papers asarigun
12
86
unknown
5
Awesome De novo drugs design papers
gcn gans gnns paper drug-design deep-learning denovo-design drug-discovery cheminformatics diffusion-model neural-networks generative-model machine-learning target-based-drug deep-generative-models variational-autoencoder
Created 2022-05-06
27 commits to main branch, last one about a year ago
cch1999
posecheck cch1999
11
78
mit
1
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Created 2023-09-24
86 commits to main branch, last one 4 months ago
BALL-Project
ball BALL-Project
32
73
lgpl-2.1
11
The Biochemical Algorithms Library
c-plus-plus drug-design force-field chemoinformatics structural-biology computational-biology
Created 2015-02-19
13,967 commits to master branch, last one 2 years ago
futianfan
reinforced-genetic-algorithm futianfan
13
71
unknown
1
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning
Created 2022-09-29
26 commits to main branch, last one about a year ago
jssweller
DrugHIVE jssweller
10
69
other
2
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
python pytorch drug-design generative-ai drug-discovery ligand-receptor structure-based generative-model protein-structure hierarchical-models ligand-receptor-interaction structure-based-drug-design
Created 2023-10-06
7 commits to main branch, last one 4 months ago
EDAPINENUT
ppflow EDAPINENUT
14
68
unknown
2
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
peptide drug-design flow-matching generative-ai generative-model
Created 2024-03-22
41 commits to main branch, last one 17 hours ago
biocheming
watvina biocheming
13
60
other
4
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
watvina drug-design autodock-vina pharmacophore water-docking molecular-docking
Created 2021-10-29
539 commits to main branch, last one 13 days ago
chao1224
ProteinDT chao1224
4
54
mit
5
A Text-guided Protein Design Framework, Nat Mach Intell 2025
llm protein ai4science drug-design protein-design protein-editing foundation-model protein-sequence protein-structure large-language-model
Created 2023-02-05
7 commits to main branch, last one about a month ago
SteshinSS
lohi_splitter SteshinSS
2
53
mit
3
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery virtual-screening molecular-generation
Created 2023-09-24
10 commits to main branch, last one 4 months ago
lucidrains
neural-plexer-pytorch lucidrains
3
50
mit
8
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
drug-design deep-learning denoising-diffusion artificial-intelligence protein-ligand-interactions
Created 2023-04-04
3 commits to main branch, last one about a year ago
coleygroup
shepherd coleygroup
2
49
mit
5
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
drug-design generative-ai drug-discovery
Created 2024-10-21
31 commits to main branch, last one about a month ago